ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

C25H23FN6O4 — CID 140912470

IUPACethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H23FN6O4/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20/h4-10,14H,3,11-13H2,1-2H3,(H,30,33)
InChIKeyONODGAHKZUZDEZ-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.64
Rot. Bonds5

About ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (PubChem CID 140912470) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
PubChem CID140912470
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H23FN6O4/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20/h4-10,14H,3,11-13H2,1-2H3,(H,30,33)
InChIKeyONODGAHKZUZDEZ-UHFFFAOYSA-N
XLogP2.64
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate with MolForge

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Related Compounds

4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 72736758
4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 140912447
4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 73052004
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 118944553
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (CID 140912470) is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is CCOC(=O)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The InChIKey is ONODGAHKZUZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4/c1-3-36-25(35)22-29-28-21-13-31(12-14(2)32(21)22)24(34)18-10-15(8-9-19(18)26)11-20-16-6-4-5-7-17(16)23(33)30-27-20/h4-10,14H,3,11-13H2,1-2H3,(H,30,33).
What are the key properties of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is sourced from PubChem (CID 140912470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).